5-benzamido-2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C27H34F3N3O6 — CID 146071917

About 5-benzamido-2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

5-benzamido-2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146071917) has the molecular formula C27H34F3N3O6 and a molecular weight of 553.58 g/mol. Its IUPAC name is 5-benzamido-2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-benzamido-2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146071917
• Molecular Formula: C27H34F3N3O6
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.24
• IUPAC Name: 5-benzamido-2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCOCCCN(C)C1CCN(c2ccc(NC(=O)c3ccccc3)cc2C(=O)O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H33N3O4.C2HF3O2/c1-3-32-17-7-14-27(2)21-12-15-28(16-13-21)23-11-10-20(18-22(23)25(30)31)26-24(29)19-8-5-4-6-9-19;3-2(4,5)1(6)7/h4-6,8-11,18,21H,3,7,12-17H2,1-2H3,(H,26,29)(H,30,31);(H,6,7)
• InChIKey: MGHBSRGMWIQPBK-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-benzamido-2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-benzamido-2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146071917) is 5-benzamido-2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-benzamido-2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-benzamido-2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is CCOCCCN(C)C1CCN(c2ccc(NC(=O)c3ccccc3)cc2C(=O)O)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-benzamido-2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is MGHBSRGMWIQPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4.C2HF3O2/c1-3-32-17-7-14-27(2)21-12-15-28(16-13-21)23-11-10-20(18-22(23)25(30)31)26-24(29)19-8-5-4-6-9-19;3-2(4,5)1(6)7/h4-6,8-11,18,21H,3,7,12-17H2,1-2H3,(H,26,29)(H,30,31);(H,6,7).

What are the key properties of 5-benzamido-2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

5-benzamido-2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 553.58 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzamido-2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146071917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).